N-(2-phenylethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide

• ChemBase ID: 713407
• Molecular Formular: C25H25N5O4
• Molecular Mass: 459.4971
• Monoisotopic Mass: 459.19065431
• SMILES: n1(nnnc1)c1cc(c2c(c(c(cc2)OC)OC)OC)cc(C(=O)NCCc2ccccc2)c1
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H25N5O4/c1-32-22-10-9-21(23(33-2)24(22)34-3)18-13-19(15-20(14-18)30-16-27-28-29-30)25(31)26-12-11-17-7-5-4-6-8-17/h4-10,13-16H,11-12H2,1-3H3,(H,26,31)
• InChIKey: YGMWFRJMJDZUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• IUPAC Traditional name: N-(2-phenylethyl)-3-(1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• Synonyms: 2',3',4'-trimethoxy-N-(2-phenylethyl)-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140554
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.2723322
• LogD (pH = 7.4): 3.2723324
• Log P: 3.2723324
• Molar Refractivity: 130.8614 cm^3
• Polarizability: 50.26869 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.45
• LOG S: -6.43
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 6